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    Valerenic Acid

    ACTIVE PHARMA INGREDIENTS

    FINISHED DOSAGE FORMULATIONS

    REF. STANDARDS & IMPURITIES

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    2D Structure
    Also known as: 3569-10-6, (-)-valerenic acid, Valerenicacid, Chebi:9921, 34ndb285pm, (2e)-3-[(4s,7r,7ar)-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1h-inden-4-yl]-2-methylacrylic acid
    Molecular Formula
    C15H22O2
    Molecular Weight
    234.33  g/mol
    InChI Key
    FEBNTWHYQKGEIQ-SUKRRCERSA-N
    FDA UNII
    34NDB285PM
    (2E)-3-[(4S,7R,7aR)-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylprop-2-enoic acid is a natural product found in Valeriana officinalis and Homo sapiens with data available.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (E)-3-[(4S,7R,7aR)-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylprop-2-enoic acid
    2.1.2 InChI
    InChI=1S/C15H22O2/c1-9-4-6-12(8-11(3)15(16)17)14-10(2)5-7-13(9)14/h8-9,12-13H,4-7H2,1-3H3,(H,16,17)/b11-8+/t9-,12+,13-/m1/s1
    2.1.3 InChI Key
    FEBNTWHYQKGEIQ-SUKRRCERSA-N
    2.1.4 Canonical SMILES
    CC1CCC(C2=C(CCC12)C)C=C(C)C(=O)O
    2.1.5 Isomeric SMILES
    C[C@@H]1CC[C@H](C2=C(CC[C@H]12)C)/C=C(\C)/C(=O)O
    2.2 Other Identifiers
    2.2.1 UNII
    34NDB285PM
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 3569-10-6

    2. (-)-valerenic Acid

    3. Valerenicacid

    4. Chebi:9921

    5. 34ndb285pm

    6. (2e)-3-[(4s,7r,7ar)-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1h-inden-4-yl]-2-methylacrylic Acid

    7. (2e)-3-[(4s,7r,7ar)-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1h-inden-4-yl]-2-methylprop-2-enoic Acid

    8. (2e)-3-[(4s,7r,7ar)-2,4,5,6,7,7a-hexadydro-3,7-dimethyl-1h-inden-4-yl]-2-methyl-2-propenoic Acid

    9. (2e)-3-((4s,7r,7ar)-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1h-inden-4-yl)-2-methylacrylic Acid

    10. Valerian Dry Extract

    11. Dsstox_cid_14089

    12. Dsstox_rid_79112

    13. Unii-34ndb285pm

    14. Dsstox_gsid_34089

    15. Schembl403082

    16. Schembl403083

    17. Chembl1545045

    18. Dtxsid8034089

    19. Valerenic Acid [usp-rs]

    20. Valerenic Acid, Analytical Standard

    21. (e)-3-((4s,7r,7ar)-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1h-inden-4-yl)-2-methylacrylic Acid

    22. Tox21_200313

    23. Bdbm50341378

    24. Mfcd00075694

    25. Zinc15657741

    26. Akos024457400

    27. Ncgc00091912-01

    28. Ncgc00091912-02

    29. Ncgc00257867-01

    30. 2-propenoic Acid, 3-(2,4,5,6,7,7a-hexahydro-3,7-dimethyl-1h-inden-4-yl)-2-methyl-, (4s-(4alpha(e),7beta,7aalpha))-

    31. Cas-3569-10-6

    32. Hy-103524

    33. B7254

    34. Cs-0028025

    35. C09743

    36. 569v106

    37. Valerenic Acid (constituent Of Valerian) [dsc]

    38. Valerenic Acid, Primary Pharmaceutical Reference Standard

    39. Valerenic Acid, United States Pharmacopeia (usp) Reference Standard

    40. Valerian Standardised Dry Extract, European Pharmacopoeia (ep) Reference Standard

    2.4 Create Date
    2006-04-28
    3 Chemical and Physical Properties
    Molecular Weight 234.33 g/mol
    Molecular Formula C15H22O2
    XLogP33.2
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count2
    Rotatable Bond Count2
    Exact Mass234.161979940 g/mol
    Monoisotopic Mass234.161979940 g/mol
    Topological Polar Surface Area37.3 Ų
    Heavy Atom Count17
    Formal Charge0
    Complexity390
    Isotope Atom Count0
    Defined Atom Stereocenter Count3
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count1
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1